N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamide

• ChemBase编号: 226581
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1nn(C(C)C)c(=O)c3c1cccc3)c[nH]2
• InChI: InChI=1S/C24H26N4O3/c1-15(2)28-24(30)19-7-5-4-6-18(19)22(27-28)13-23(29)25-11-10-16-14-26-21-9-8-17(31-3)12-20(16)21/h4-9,12,14-15,26H,10-11,13H2,1-3H3,(H,25,29)
• InChIKey: CJIKSXCQHYHOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamide
• IUPAC传统名: 2-(3-isopropyl-4-oxophthalazin-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164282491
• PubChem CID: 71753743

理论计算性质

• Acid pKa: 12.425415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.09528
• LogD (pH = 7.4): 3.095276
• Log P: 3.0952802
• 摩尔折射率: 120.0407 cm^3
• 极化性: 46.395382 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds